(4-methoxyphenyl)methyl (2R,3S)-3-(3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-2,3-diaminopropanoate

C19H27N3O3 — CID 142898575

IUPAC(4-methoxyphenyl)methyl (2R,3S)-3-(3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-2,3-diaminopropanoate
SMILESCOc1ccc(COC(=O)[C@H](N)[C@@H](N)C2=CNC3CCCCC23)cc1
InChIInChI=1S/C19H27N3O3/c1-24-13-8-6-12(7-9-13)11-25-19(23)18(21)17(20)15-10-22-16-5-3-2-4-14(15)16/h6-10,14,16-18,22H,2-5,11,20-21H2,1H3/t14?,16?,17-,18+/m0/s1
InChIKeyVABWADIQLCTYON-DQVOVIAYSA-N
MW345.44 g/mol
LogP1.44
Rot. Bonds6

About (4-methoxyphenyl)methyl (2R,3S)-3-(3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-2,3-diaminopropanoate

(4-methoxyphenyl)methyl (2R,3S)-3-(3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-2,3-diaminopropanoate (PubChem CID 142898575) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2R,3S)-3-(3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-2,3-diaminopropanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2R,3S)-3-(3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-2,3-diaminopropanoate
PubChem CID142898575
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(4-methoxyphenyl)methyl (2R,3S)-3-(3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-2,3-diaminopropanoate
SMILESCOc1ccc(COC(=O)[C@H](N)[C@@H](N)C2=CNC3CCCCC23)cc1
InChIInChI=1S/C19H27N3O3/c1-24-13-8-6-12(7-9-13)11-25-19(23)18(21)17(20)15-10-22-16-5-3-2-4-14(15)16/h6-10,14,16-18,22H,2-5,11,20-21H2,1H3/t14?,16?,17-,18+/m0/s1
InChIKeyVABWADIQLCTYON-DQVOVIAYSA-N
XLogP1.44
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2R,3S)-3-(3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-2,3-diaminopropanoate?
The IUPAC name of (4-methoxyphenyl)methyl (2R,3S)-3-(3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-2,3-diaminopropanoate (CID 142898575) is (4-methoxyphenyl)methyl (2R,3S)-3-(3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-2,3-diaminopropanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2R,3S)-3-(3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-2,3-diaminopropanoate?
The canonical SMILES for (4-methoxyphenyl)methyl (2R,3S)-3-(3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-2,3-diaminopropanoate is COc1ccc(COC(=O)[C@H](N)[C@@H](N)C2=CNC3CCCCC23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2R,3S)-3-(3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-2,3-diaminopropanoate?
The InChIKey is VABWADIQLCTYON-DQVOVIAYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-24-13-8-6-12(7-9-13)11-25-19(23)18(21)17(20)15-10-22-16-5-3-2-4-14(15)16/h6-10,14,16-18,22H,2-5,11,20-21H2,1H3/t14?,16?,17-,18+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2R,3S)-3-(3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-2,3-diaminopropanoate?
(4-methoxyphenyl)methyl (2R,3S)-3-(3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-2,3-diaminopropanoate has a molecular weight of 345.44 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2R,3S)-3-(3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)-2,3-diaminopropanoate is sourced from PubChem (CID 142898575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).